ChemSpider 2D Image | 2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(4-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}phenyl)acetamide | C21H24N8O2S

2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(4-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}phenyl)acetamide

  • Molecular FormulaC21H24N8O2S
  • Average mass452.533 Da
  • Monoisotopic mass452.174286 Da
  • ChemSpider ID10996542

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(4-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(4-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}phenyl)acetamide [ACD/IUPAC Name]
2-[(1-Méthyl-1H-tétrazol-5-yl)sulfanyl]-N-(4-{[4-(4-pyridinylméthyl)-1-pipérazinyl]carbonyl}phényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-[4-[[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.713
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.92
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.58
Polar Surface Area: 134 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 320.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-016  (Modified Grain method)
    Subcooled liquid VP: 6.49E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.325e+004
       log Kow used: -1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -21.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5926
   Biowin2 (Non-Linear Model)     :   0.1306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3604
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0379
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.65E-011 Pa (6.49E-013 mm Hg)
  Log Koa (Koawin est  ): 20.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+004 
       Octanol/air (Koa) model:  1.42E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9574 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.152E+005
      Log Koc:  5.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+020  hours   (1.69E+019 days)
    Half-Life from Model Lake : 4.426E+021  hours   (1.844E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.37e-011       1.85         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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